6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C30H37Cl2N5O — CID 75037930

About 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 75037930) has the molecular formula C30H37Cl2N5O and a molecular weight of 554.57 g/mol. Its IUPAC name is 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 75037930
• Molecular Formula: C30H37Cl2N5O
• Molecular Weight: 554.57 g/mol
• Exact Mass: 553.24
• IUPAC Name: 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• SMILES: Cc1ccncc1CN(c1ccc(Cl)cc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
• InChI: InChI=1S/C30H37Cl2N5O/c1-20-9-13-33-18-24(20)19-37(26-7-5-25(31)6-8-26)27-11-15-36(16-12-27)22(3)10-14-34-30(38)29-21(2)17-28(32)35-23(29)4/h5-9,13,17-18,22,27H,10-12,14-16,19H2,1-4H3,(H,34,38)
• InChIKey: MTVNHWPLQLEKQK-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 75037930) is 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is Cc1ccncc1CN(c1ccc(Cl)cc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.

What is the InChIKey of 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is MTVNHWPLQLEKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N5O/c1-20-9-13-33-18-24(20)19-37(26-7-5-25(31)6-8-26)27-11-15-36(16-12-27)22(3)10-14-34-30(38)29-21(2)17-28(32)35-23(29)4/h5-9,13,17-18,22,27H,10-12,14-16,19H2,1-4H3,(H,34,38).

What are the key properties of 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 75037930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).